PubChemLite - Pg(22:2(13z,16z)/0:0) (C28H53O9P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O

InChI

InChI=1S/C28H53O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h6-7,9-10,26-27,29-31H,2-5,8,11-25H2,1H3,(H,33,34)/b7-6-,10-9-/t26-,27+/m0/s1

InChIKey

OVSIODCMSUUMOS-XFNLLIJISA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-docosa-13,16-dienoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	565.34998	235.5
[M+Na]+	587.33192	235.9
[M-H]-	563.33542	228.4
[M+NH4]+	582.37652	235.9
[M+K]+	603.30586	233.9
[M+H-H2O]+	547.33996	224.7
[M+HCOO]-	609.34090	237.7
[M+CH3COO]-	623.35655	244.7
[M+Na-2H]-	585.31737	217.1
[M]+	564.34215	231.2
[M]-	564.34325	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.34998

235.5

[M+Na]+

587.33192

235.9

[M-H]-

563.33542

228.4

[M+NH4]+

582.37652

235.9

[M+K]+

603.30586

233.9

[M+H-H2O]+

547.33996

224.7

[M+HCOO]-

609.34090

237.7

[M+CH3COO]-

623.35655

244.7

[M+Na-2H]-

585.31737

217.1

[M]+

564.34215

231.2

[M]-

564.34325

231.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pg(22:2(13z,16z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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